MMsINC Database Search


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MMsINC code: MMs03613327

Type: Ionized
Formula: C₂₁H₂₂N₃O₂S+

SMILES:

s1c2c(CC[NH+](C2)CC)c(C(=O)N)c1NC(=O)c1c2c(ccc1)cccc2

InChI:

InChI=1/C21H21N3O2S/c1-2-24-11-10-16-17(12-24)27-21(18(16)19(22)25)23-20(26)15-9-5-7-13-6-3-4-8-14(13)15/h3-9H,2,10-12H2,1H3,(H2,22,25)(H,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1039 kcal/mol

Physical Properties
Molecular Weight: 380.492 g/mol	logS: -5.96094	SlogP: 2.47977	Reactive groups: 0

Topological Properties
Globularity: 0.0371079	Sterimol/B1: 2.70246	Sterimol/B2: 3.25157	Sterimol/B3: 3.36244
Sterimol/B4: 8.53094	Sterimol/L: 18.033

Surface and Volume Properties
Accessible surface: 632.197	Positive charged surface: 392.717	Negative charged surface: 229.116	Volume: 362
Hydrophobic surface: 474.667	Hydrophilic surface: 157.53

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs03613326
PUBCHEM-ZINC06205602